SID17431574

ID: ALA1472546

Chembl Id: CHEMBL1472546

PubChem CID: 5723128

Max Phase: Preclinical

Molecular Formula: C27H25N3O3S

Molecular Weight: 471.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C2\SC(=O)N(CC(O)Cn3c4ccccc4c4ccccc43)C2=O)cc1

Standard InChI:  InChI=1S/C27H25N3O3S/c1-28(2)19-13-11-18(12-14-19)15-25-26(32)30(27(33)34-25)17-20(31)16-29-23-9-5-3-7-21(23)22-8-4-6-10-24(22)29/h3-15,20,31H,16-17H2,1-2H3/b25-15-

Standard InChI Key:  JZADFPFBJZYURE-MYYYXRDXSA-N

Alternative Forms

1. Parent:

   

   ALA1472546

   3-(3-Carbazol-9-yl-2-hydroxy-propyl)-5-(4-dimethylamino-benzylidene)-thiazolidine-2,4-dione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.58

Molecular Weight (Monoisotopic): 471.1617

AlogP: 4.96

#Rotatable Bonds: 6

Polar Surface Area: 65.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.55

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -1.16

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays